PUBCHEM-ZINC06714888

MMsINC code: MMs03848446

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄
• SMILES: O(C)c1ccc(OC)cc1C(N1CCCCC1C(O)=O)Cc1ncccc1
• InChI: InChI=1/C21H26N2O4/c1-26-16-9-10-20(27-2)17(14-16)19(13-15-7-3-5-11-22-15)23-12-6-4-8-18(23)21(24)25/h3,5,7,9-11,14,18-19H,4,6,8,12-13H2,1-2H3,(H,24,25)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=138.9 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.449 g/mol
• logS: -2.83123
• SlogP: 3.41717
• Reactive groups: 0

Topological Properties

• Globularity: 0.174932
• Sterimol/B1: 3.36554
• Sterimol/B2: 3.94314
• Sterimol/B3: 5.05225
• Sterimol/B4: 8.42776
• Sterimol/L: 14.7513

Surface and Volume Properties

• Accessible surface: 601.729
• Positive charged surface: 450.969
• Negative charged surface: 150.76
• Volume: 356
• Hydrophobic surface: 520.382
• Hydrophilic surface: 81.347

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1